5-(3,4-dichlorophenyl)-6-ethyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one

C19H13Cl2N3OS — CID 28889183

About 5-(3,4-dichlorophenyl)-6-ethyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one

5-(3,4-dichlorophenyl)-6-ethyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 28889183) has the molecular formula C19H13Cl2N3OS and a molecular weight of 402.31 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-6-ethyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-(3,4-dichlorophenyl)-6-ethyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 28889183
• Molecular Formula: C19H13Cl2N3OS
• Molecular Weight: 402.31 g/mol
• Exact Mass: 401.02
• IUPAC Name: 5-(3,4-dichlorophenyl)-6-ethyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: CCc1sc2nc(-c3cccnc3)[nH]c(=O)c2c1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C19H13Cl2N3OS/c1-2-14-15(10-5-6-12(20)13(21)8-10)16-18(25)23-17(24-19(16)26-14)11-4-3-7-22-9-11/h3-9H,2H2,1H3,(H,23,24,25)
• InChIKey: OPDZVAIPFOXNFE-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.31
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-6-ethyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 5-(3,4-dichlorophenyl)-6-ethyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one (CID 28889183) is 5-(3,4-dichlorophenyl)-6-ethyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 5-(3,4-dichlorophenyl)-6-ethyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 5-(3,4-dichlorophenyl)-6-ethyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one is CCc1sc2nc(-c3cccnc3)[nH]c(=O)c2c1-c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 5-(3,4-dichlorophenyl)-6-ethyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one?

The InChIKey is OPDZVAIPFOXNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N3OS/c1-2-14-15(10-5-6-12(20)13(21)8-10)16-18(25)23-17(24-19(16)26-14)11-4-3-7-22-9-11/h3-9H,2H2,1H3,(H,23,24,25).

What are the key properties of 5-(3,4-dichlorophenyl)-6-ethyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one?

5-(3,4-dichlorophenyl)-6-ethyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 402.31 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-dichlorophenyl)-6-ethyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 28889183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).